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heptan-3-yl 2-(4-chloro-2-methylphenoxy)acetate
ID: ALA2269149
Chembl Id: CHEMBL2269149
PubChem CID: 76323197
Max Phase: Preclinical
Molecular Formula: C16H23ClO3
Molecular Weight: 298.81
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCC(CC)OC(=O)COc1ccc(Cl)cc1C
Standard InChI: InChI=1S/C16H23ClO3/c1-4-6-7-14(5-2)20-16(18)11-19-15-9-8-13(17)10-12(15)3/h8-10,14H,4-7,11H2,1-3H3
Standard InChI Key: ICNSSSSHMLUWSB-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 298.81 | Molecular Weight (Monoisotopic): 298.1336 | AlogP: 4.54 | #Rotatable Bonds: 8 |
Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.26 | CX LogD: 5.26 |
Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -0.43 |
References
1. Pernak J, Syguda A, Janiszewska D, Materna K, Praczyk T. (2011) Ionic liquids with herbicidal anions, 67 (26): [10.1016/j.tet.2011.05.016] |